CID 6912222

55407-79-9

Structural Information

Molecular Formula
C20H23ClN2S2
SMILES
CN1CCN(CC1)CC/C=C\2/C3=C(SCC4=C2C=C(C=C4)Cl)SC=C3
InChI
InChI=1S/C20H23ClN2S2/c1-22-8-10-23(11-9-22)7-2-3-17-18-6-12-24-20(18)25-14-15-4-5-16(21)13-19(15)17/h3-6,12-13H,2,7-11,14H2,1H3/b17-3-
InChIKey
WERLHUAEQIXIID-YPEHOIGNSA-N
Compound name
1-[(3E)-3-(8-chloro-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.09912 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10640 192.2
[M+Na]+ 413.08834 199.2
[M-H]- 389.09184 197.4
[M+NH4]+ 408.13294 206.0
[M+K]+ 429.06228 194.8
[M+H-H2O]+ 373.09638 185.3
[M+HCOO]- 435.09732 192.8
[M+CH3COO]- 449.11297 199.8
[M+Na-2H]- 411.07379 188.3
[M]+ 390.09857 190.2
[M]- 390.09967 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.